4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one

C9H16N2OS — CID 106380015

IUPAC4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2OS/c1-2-3-4-5-10-6-8-7-13-9(12)11-8/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyTYPXYUVKEJQJPZ-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.72
Rot. Bonds6

About 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one

4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380015) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380015
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2OS/c1-2-3-4-5-10-6-8-7-13-9(12)11-8/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyTYPXYUVKEJQJPZ-UHFFFAOYSA-N
XLogP1.72
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757
4-[(6,6,6-trifluorohexan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 114181359
4-[1-(ethylamino)heptyl]-3H-1,3-thiazol-2-one
CID 68096802
4-[1-(prop-1-en-2-ylamino)heptyl]-3H-1,3-thiazol-2-one
CID 68096975
4-(1-aminohexyl)-3H-1,3-thiazol-2-one
CID 68253170
4-[1-(methylamino)hexyl]-3H-1,3-thiazol-2-one
CID 68253312
4-[1-(methylamino)heptyl]-3H-1,3-thiazol-2-one
CID 117835591
4-[1,5-bis(methylamino)pentyl]-3H-1,3-thiazol-2-one;ethane
CID 144233749
4-Methyl-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-one
CID 60671012
4-Methyl-3-[2-(propylamino)ethyl]-1,3-thiazol-2-one
CID 60671974
3-[2-(Ethylamino)ethyl]-4-methyl-1,3-thiazol-2-one
CID 60673072

Frequently Asked Questions

What is the IUPAC name of 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380015) is 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one is CCCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is TYPXYUVKEJQJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-3-4-5-10-6-8-7-13-9(12)11-8/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 200.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).